2-(pyrazol-1-ylmethylsulfanyl)acetic acid

C6H8N2O2S — CID 107421560

IUPAC2-(pyrazol-1-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCn1cccn1
InChIInChI=1S/C6H8N2O2S/c9-6(10)4-11-5-8-3-1-2-7-8/h1-3H,4-5H2,(H,9,10)
InChIKeyIKYMVODAOWRKDG-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.66
Rot. Bonds4

About 2-(pyrazol-1-ylmethylsulfanyl)acetic acid

2-(pyrazol-1-ylmethylsulfanyl)acetic acid (PubChem CID 107421560) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 2-(pyrazol-1-ylmethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(pyrazol-1-ylmethylsulfanyl)acetic acid
PubChem CID107421560
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name2-(pyrazol-1-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCn1cccn1
InChIInChI=1S/C6H8N2O2S/c9-6(10)4-11-5-8-3-1-2-7-8/h1-3H,4-5H2,(H,9,10)
InChIKeyIKYMVODAOWRKDG-UHFFFAOYSA-N
XLogP0.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid
CID 107421591
1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole
CID 87477588
2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
9-pyrazol-1-ylnonanoic acid;hydrate
CID 67940849
2-fluoro-2-methyl-3-pyrazol-1-ylpropanoic acid
CID 84654305
2-[1-(2-pyrazol-1-ylethyl)tetrazol-5-yl]sulfanylacetic acid
CID 54951501
pyrazol-1-ylmethylcarbamic acid;hydrochloride
CID 70297363
2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid
CID 61492079
(E)-4-pyrazol-1-ylbut-2-enoic acid
CID 60703809
3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
CID 66138738
ethane;1-pyrazol-1-ylpropan-2-one
CID 143096298
2-[1-(1-pyrazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54951396

Frequently Asked Questions

What is the IUPAC name of 2-(pyrazol-1-ylmethylsulfanyl)acetic acid?
The IUPAC name of 2-(pyrazol-1-ylmethylsulfanyl)acetic acid (CID 107421560) is 2-(pyrazol-1-ylmethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(pyrazol-1-ylmethylsulfanyl)acetic acid?
The canonical SMILES for 2-(pyrazol-1-ylmethylsulfanyl)acetic acid is O=C(O)CSCn1cccn1.
What is the InChIKey of 2-(pyrazol-1-ylmethylsulfanyl)acetic acid?
The InChIKey is IKYMVODAOWRKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c9-6(10)4-11-5-8-3-1-2-7-8/h1-3H,4-5H2,(H,9,10).
What are the key properties of 2-(pyrazol-1-ylmethylsulfanyl)acetic acid?
2-(pyrazol-1-ylmethylsulfanyl)acetic acid has a molecular weight of 172.21 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrazol-1-ylmethylsulfanyl)acetic acid is sourced from PubChem (CID 107421560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).